Electronic states and phason lines in higher fullerenes

Performing the topological MO and molecular mechanics calculations of higher fullerenes up to C 100, we find that the patterns of bond alternations are strongly affected by the local environment defined by the arrangement of pentagonal rings. We introduce the concept of “ phason line” related with t...

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Bibliographic Details
Published in:Synthetic metals 1995-03, Vol.70 (1), p.1487-1488
Main Authors: Yoshida, Mitsuho, Fujita, Mitsutaka, Eiji, Ōsawa
Format: Article
Language:English
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Summary:Performing the topological MO and molecular mechanics calculations of higher fullerenes up to C 100, we find that the patterns of bond alternations are strongly affected by the local environment defined by the arrangement of pentagonal rings. We introduce the concept of “ phason line” related with the fitness of the Kekulé pattern in higher fullerenes and discuss the topological dependence of the π delocalization energy and the local texture of the bond alternations.
ISSN:0379-6779
1879-3290
DOI:10.1016/0379-6779(94)02928-R